tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate

C19H28N4O6S — CID 118538468

IUPACtert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate
SMILESCN1N=C(c2ccc(S(C)(=O)=O)c(N(C)C)c2)C(C)(N(O)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H28N4O6S/c1-18(2,3)29-17(25)23(26)19(4)15(20-22(7)16(19)24)12-9-10-14(30(8,27)28)13(11-12)21(5)6/h9-11,26H,1-8H3
InChIKeyBDEPEEKZCIQRBV-UHFFFAOYSA-N
MW440.52 g/mol
LogP1.72
Rot. Bonds4

About tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate

tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate (PubChem CID 118538468) has the molecular formula C19H28N4O6S and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate
PubChem CID118538468
Molecular FormulaC19H28N4O6S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC Nametert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate
SMILESCN1N=C(c2ccc(S(C)(=O)=O)c(N(C)C)c2)C(C)(N(O)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C19H28N4O6S/c1-18(2,3)29-17(25)23(26)19(4)15(20-22(7)16(19)24)12-9-10-14(30(8,27)28)13(11-12)21(5)6/h9-11,26H,1-8H3
InChIKeyBDEPEEKZCIQRBV-UHFFFAOYSA-N
XLogP1.72
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate?
The IUPAC name of tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate (CID 118538468) is tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate?
The canonical SMILES for tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate is CN1N=C(c2ccc(S(C)(=O)=O)c(N(C)C)c2)C(C)(N(O)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate?
The InChIKey is BDEPEEKZCIQRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O6S/c1-18(2,3)29-17(25)23(26)19(4)15(20-22(7)16(19)24)12-9-10-14(30(8,27)28)13(11-12)21(5)6/h9-11,26H,1-8H3.
What are the key properties of tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate?
tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate has a molecular weight of 440.52 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(dimethylamino)-4-methylsulfonylphenyl]-1,4-dimethyl-5-oxopyrazol-4-yl]-N-hydroxycarbamate is sourced from PubChem (CID 118538468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).